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ENAMINE-ZINC03304636

 MMsINC code: MMs01360389
Type: Neutral
Formula: C19H21NO5S
SMILES:   s1c2CCCc2cc1C(OCC(=O)c1c(C(OCC)=O)c([nH]c1C)C)=O
InChI:   InChI=1/C19H21NO5S/c1-4-24-19(23)17-11(3)20-10(2)16(17)13(21)9-25-18(22)15-8-12-6-5-7-14(12)26-15/h8,20H,4-7,9H2,1-3H3

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Potential Energy
Epot(MMFF94)=92.4374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.445 g/mol  logS: -4.02506  SlogP: 3.39808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464666  Sterimol/B1: 2.49873  Sterimol/B2: 3.01901  Sterimol/B3: 4.4688
  Sterimol/B4: 10.4452  Sterimol/L: 18.8756 
 
 Surface and Volume Properties
  Accessible surface: 677.601  Positive charged surface: 415.863  Negative charged surface: 261.738  Volume: 347.625
  Hydrophobic surface: 515.931  Hydrophilic surface: 161.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.